precursor

Showing entry for Dihydrobrassicasterol

Identification

PhytoHub ID
PHUB000475
Name
Dihydrobrassicasterol
Systematic Name
Not Available
Synonyms
  • Epicampesterol
CAS Number
Not Available
Average Mass
400.691
Monoisotopic Mass
400.370516166
Chemical Formula
C28H48O
IUPAC Name
(9aR,11aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
InChI Key
SGNBVLSWZMBQTH-ROPKYXIZSA-N
InChI Identifier
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22?,23?,24?,25?,26?,27-,28+/m0/s1
SMILES
CC(C)[C@@H](C)CC[C@@H](C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.19e-05 g/l
LogS (ALOGPS)
-7.26
LogP (ALOGPS)
6.81
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
20.23
Refractivity
125.16509999999997
Polarizability
52.05093331637926
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.397243770292629
pKa (strongest acidic)
18.20428950550382
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra from Online Resources

Record IDSourceDescriptionView
JP005750MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
Soy beanSoy and soy products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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